Dataset

JARVIS_Open_Catalyst_All


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Name :
JARVIS_Open_Catalyst_All
Extended ID :
JARVIS_Open_Catalyst_All__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_3u17g7ukggi5_0
ColabFit ID :
DS_3u17g7ukggi5_0
Files :
colabfitspec.json
Description :
The JARVIS_Open_Catalyst_All dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the Open Catalyst Project (OCP) 460328 training, rest validation and test dataset. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors :
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi
DOI :
10.60732/198ab33a https://commons.datacite.org/doi.org/10.60732/198ab33a https://doi.datacite.org/dois/10.60732%2F198ab33a https://doi.org/10.60732/198ab33a Cite as: Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. "JARVIS Open Catalyst All." ColabFit, 2023. https://doi.org/10.60732/198ab33a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
485,236
Num. Atoms :
37,726,627
Downloads :
132
Calculated Property Types :
cauchy_stress energy
Elements :
Ag (1.16%) Al (4.26%) As (2.07%) Au (1.38%) B (0.05%) Bi (0.73%) C (2.12%) Ca (2.0%) Cd (0.65%) Cl (1.03%) Co (1.61%) Cr (1.24%) Cs (0.28%) Cu (1.81%) Fe (1.31%) Ga (2.65%) Ge (2.05%) H (4.17%) Hf (2.91%) Hg (0.55%) In (1.57%) Ir (1.42%) K (0.81%) Mn (1.17%) Mo (1.61%) N (2.47%) Na (1.14%) Nb (1.83%) Ni (2.57%) O (1.15%) Os (0.69%) P (3.06%) Pb (0.76%) Pd (2.85%) Pt (2.44%) Rb (0.47%) Re (0.6%) Rh (2.37%) Ru (1.54%) S (4.87%) Sb (1.34%) Sc (1.7%) Se (2.76%) Si (3.8%) Sn (1.6%) Sr (1.12%) Ta (1.9%) Tc (0.83%) Te (2.08%) Ti (4.01%) Tl (0.54%) V (2.14%) W (0.92%) Y (1.63%) Zn (1.84%) Zr (2.38%)
Methods :
DFT-rPBE
Software :
VASP
Publication Link :
https://doi.org/10.1021/acscatal.0c04525
Data Source Link :
https://figshare.com/ndownloader/files/40902845
Other Links :
https://jarvis.nist.gov/ https://github.com/Open-Catalyst-Project/ocp
Configuration Sets by Name :
Configuration Sets by ID :
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